(2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid

C12H21N3O7 — CID 45480617

IUPAC(2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid
SMILESN[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8+/m0/s1
InChIKeyQIFGMZZTJRULMA-XLPZGREQSA-N
MW319.31 g/mol
LogP-1.67
Rot. Bonds11

About (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid

(2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid (PubChem CID 45480617) has the molecular formula C12H21N3O7 and a molecular weight of 319.31 g/mol. Its IUPAC name is (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid.

Molecular Properties

Compound Name(2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid
PubChem CID45480617
Molecular FormulaC12H21N3O7
Molecular Weight319.31 g/mol
Exact Mass319.14
IUPAC Name(2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid
SMILESN[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8+/m0/s1
InChIKeyQIFGMZZTJRULMA-XLPZGREQSA-N
XLogP-1.67
TPSA193.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.31
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid?
The IUPAC name of (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid (CID 45480617) is (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid.
What is the SMILES notation for (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid?
The canonical SMILES for (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid is N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid?
The InChIKey is QIFGMZZTJRULMA-XLPZGREQSA-N. The full InChI is InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8+/m0/s1.
What are the key properties of (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid?
(2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid has a molecular weight of 319.31 g/mol, XLogP of -1.67, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-amino-6-[[(4R)-4-amino-4-carboxybutanoyl]amino]heptanedioic acid is sourced from PubChem (CID 45480617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).